2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 452337
• 分子式: C16H18F3N7O2
• 平均质量: 397.3550296
• 单一同位素质量: 397.14740751
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)Cn1nnnc1C)CC(F)(F)F
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)Cn1nnnc1C
• InChI: InChI=1S/C16H18F3N7O2/c1-9(2)28-11-4-5-12-13(6-11)26(8-16(17,18)19)22-15(12)20-14(27)7-25-10(3)21-23-24-25/h4-6,9H,7-8H2,1-3H3,(H,20,22,27)
• InChIKey: QESOIKXDRXZBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-(5-methyl-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.132201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.000062
• LogD (pH = 7.4): 1.9999886
• Log P: 2.000065
• 摩尔折射率: 118.9625 cm^3
• 极化性: 35.155025 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.06
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7